A guide to small-molecule structure assignment through computation of (1H and 13C) NMR chemical shifts

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Zhao, Y., & Truhlar, D. G. (2008) · Theoretical Chemistry Accounts · doi:10.1007/s00214-007-0310-x · Cited by 30,302

van der Waals Volumes and Radii

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Mercury CSD 2.0– new features for the visualization and investigation of crystal structures

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Density Functionals with Broad Applicability in Chemistry

Zhao, Y., & Truhlar, D. G. (2008) · Accounts of Chemical Research · doi:10.1021/ar700111a · Cited by 7,133

Structure Determination of Organic Compounds

Pretsch, E., Bühlmann, P., & Affolter, C. (2000) · Springer eBooks · doi:10.1007/978-3-662-04201-4 · Cited by 3,026

The IEF version of the PCM solvation method: an overview of a new method addressed to study molecular solutes at the QM ab initio level

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Théorie quantique des courants interatomiques dans les combinaisons aromatiques

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A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

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Computational Prediction of1H and13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

Lodewyk, M. W., Siebert, M. R., & Tantillo, D. J. (2012) · Chemical Reviews · doi:10.1021/cr200106v · Cited by 1,287

An internal-coordinate Monte Carlo method for searching conformational space

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Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

Smith, S. G., & Goodman, J. M. (2010) · Journal of the American Chemical Society · doi:10.1021/ja105035r · Cited by 877

Chasing Molecules That Were Never There: Misassigned Natural Products and the Role of Chemical Synthesis in Modern Structure Elucidation

Nicolaou, K. C., & Snyder, S. A. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200460864 · Cited by 628

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Jain, R., Bally, T., & Rablen, P. R. (2009) · The Journal of Organic Chemistry · doi:10.1021/jo900482q · Cited by 303

Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

Smith, S. G., & Goodman, J. M. (2009) · The Journal of Organic Chemistry · doi:10.1021/jo900408d · Cited by 294

Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Bally, T., & Rablen, P. R. (2011) · The Journal of Organic Chemistry · doi:10.1021/jo200513q · Cited by 199

Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution

Wiitala, K. W., Hoye, T. R., & Cramer, C. J. (2006) · Journal of Chemical Theory and Computation · doi:10.1021/ct6001016 · Cited by 163

Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

Tantillo, D. J. (2013) · Natural Product Reports · doi:10.1039/c3np70028c · Cited by 136

Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective

Saielli, G., Nicolaou, K. C., Ortiz, A., Zhang, H., & Bagno, A. (2011) · Journal of the American Chemical Society · doi:10.1021/ja201108a · Cited by 123

Ab initio calculations of NMR chemical shifts

Casabianca, L. B., & de Dios, A. C. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2816784 · Cited by 117

Prediction of the Structure of Nobilisitine A Using Computed NMR Chemical Shifts

Lodewyk, M. W., & Tantillo, D. J. (2011) · Journal of Natural Products · doi:10.1021/np2000446 · Cited by 98

Modelling1H NMR Spectra of Organic Compounds

Abraham, R. J., & Mobli, M. (2008) · Wiley eBooks · doi:10.1002/9780470721803 · Cited by 83

Hemivannusal and Prevannusadials – New Sesquiterpenoids from the Marine Ciliate Protist Euplotes vannus: The Putative Biogenetic Precursors of Dimeric Terpenoid Vannusals

Guella, G., Callone, E., Giuseppe, G. D., Frassanito, R., Frontini, F. P., Mancini, I., & Dini, F. (2007) · European Journal of Organic Chemistry · doi:10.1002/ejoc.200700455 · Cited by 27

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

Grimblat, N., Zanardi, M. M., & Sarotti, A. M. (2015) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.5b02396 · Cited by 1,351

Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum

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